REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2xrs_1_N DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.327 nan 4.420 nan 0.000 0.269 2 P C -0.022 177.284 177.300 0.010 0.000 1.215 2 P CA 0.034 63.142 63.100 0.014 0.000 0.780 2 P CB 0.474 32.189 31.700 0.026 0.000 0.898 3 Q N -0.629 119.173 119.800 0.004 0.000 2.280 3 Q HA 0.121 4.461 4.340 0.000 0.000 0.228 3 Q C 0.326 176.324 176.000 -0.002 0.000 0.857 3 Q CA 0.427 56.230 55.803 0.001 0.000 0.939 3 Q CB 0.620 29.358 28.738 -0.001 0.000 1.114 3 Q HN 0.714 nan 8.270 nan 0.000 0.514 4 T N -3.640 110.913 114.554 -0.003 0.000 2.864 4 T HA 0.383 4.733 4.350 0.000 0.000 0.299 4 T C 0.620 175.313 174.700 -0.010 0.000 1.166 4 T CA -0.792 61.303 62.100 -0.009 0.000 1.007 4 T CB 1.175 70.036 68.868 -0.012 0.000 1.219 4 T HN 0.036 nan 8.240 nan 0.000 0.506 5 I N 0.713 121.270 120.570 -0.021 0.000 2.286 5 I HA -0.148 4.022 4.170 0.000 0.000 0.248 5 I C 2.217 178.315 176.117 -0.032 0.000 1.115 5 I CA 1.722 63.002 61.300 -0.033 0.000 1.392 5 I CB -0.197 37.773 38.000 -0.050 0.000 1.065 5 I HN 0.877 nan 8.210 nan 0.000 0.418 6 T N 0.065 114.601 114.554 -0.029 0.000 2.777 6 T HA -0.233 4.117 4.350 0.000 0.000 0.266 6 T C 1.715 176.407 174.700 -0.012 0.000 1.040 6 T CA 1.632 63.715 62.100 -0.027 0.000 1.141 6 T CB -0.249 68.602 68.868 -0.029 0.000 0.868 6 T HN 0.485 nan 8.240 nan 0.000 0.444 7 E N 0.749 120.945 120.200 -0.006 0.000 2.038 7 E HA -0.149 4.201 4.350 0.000 0.000 0.195 7 E C 2.230 178.842 176.600 0.020 0.000 1.000 7 E CA 1.040 57.441 56.400 0.002 0.000 0.803 7 E CB -0.263 29.438 29.700 0.000 0.000 0.750 7 E HN 0.410 nan 8.360 nan 0.000 0.448 8 L N 0.429 121.671 121.223 0.032 0.000 2.012 8 L HA -0.232 4.108 4.340 0.000 0.000 0.210 8 L C 2.705 179.664 176.870 0.148 0.000 1.073 8 L CA 1.716 56.608 54.840 0.087 0.000 0.748 8 L CB -0.407 41.691 42.059 0.065 0.000 0.891 8 L HN 0.404 nan 8.230 nan 0.000 0.431 9 c N -0.243 118.391 118.600 0.057 0.000 2.413 9 c HA -0.170 4.400 4.570 0.000 0.000 0.276 9 c C 3.260 177.408 174.090 0.097 0.000 1.248 9 c CA 1.375 57.726 56.329 0.037 0.000 1.742 9 c CB -0.957 41.522 42.510 -0.052 0.000 2.017 9 c HN 0.816 nan 8.230 nan 0.000 0.481 10 S N -0.181 115.549 115.700 0.051 0.000 2.555 10 S HA -0.055 4.415 4.470 0.000 0.000 0.230 10 S C 1.331 175.937 174.600 0.011 0.000 0.978 10 S CA 1.087 59.304 58.200 0.029 0.000 0.934 10 S CB -0.717 62.485 63.200 0.003 0.000 0.766 10 S HN 0.778 nan 8.310 nan 0.000 0.533 11 E N -0.261 119.937 120.200 -0.003 0.000 2.427 11 E HA 0.061 4.411 4.350 0.000 0.000 0.196 11 E C -0.690 175.703 176.600 -0.346 0.000 1.028 11 E CA 0.426 56.706 56.400 -0.201 0.000 0.864 11 E CB 0.062 29.561 29.700 -0.334 0.000 0.813 11 E HN 0.686 nan 8.360 nan 0.000 0.514 12 Y N 0.073 120.394 120.300 0.035 0.000 2.429 12 Y HA 0.336 4.887 4.550 0.000 0.000 0.342 12 Y C 0.519 176.474 175.900 0.092 0.000 1.004 12 Y CA -1.030 57.125 58.100 0.092 0.000 1.075 12 Y CB 1.160 39.694 38.460 0.124 0.000 1.214 12 Y HN -0.250 nan 8.280 nan 0.000 0.455 13 R N 1.017 121.674 120.500 0.262 0.000 2.615 13 R HA 0.131 4.471 4.340 0.000 0.000 0.270 13 R C -0.091 176.374 176.300 0.275 0.000 1.081 13 R CA 0.217 56.437 56.100 0.200 0.000 1.154 13 R CB 0.092 30.482 30.300 0.150 0.000 1.063 13 R HN 0.982 nan 8.270 nan 0.000 0.519 14 N N -0.798 118.025 118.700 0.206 0.000 2.741 14 N HA -0.222 4.518 4.740 0.000 0.000 0.250 14 N C -1.095 174.568 175.510 0.255 0.000 1.115 14 N CA 1.195 54.386 53.050 0.235 0.000 0.724 14 N CB -1.024 37.628 38.487 0.275 0.000 1.090 14 N HN 0.737 nan 8.380 nan 0.000 0.558 15 T N -2.381 112.257 114.554 0.139 0.000 2.942 15 T HA 0.664 5.014 4.350 0.000 0.000 0.289 15 T C -0.523 174.182 174.700 0.009 0.000 1.044 15 T CA -0.855 61.248 62.100 0.004 0.000 1.023 15 T CB 2.791 71.577 68.868 -0.136 0.000 1.123 15 T HN 0.293 nan 8.240 nan 0.000 0.512 16 Q N 0.707 120.496 119.800 -0.017 0.000 2.482 16 Q HA 0.524 4.864 4.340 0.000 0.000 0.286 16 Q C -1.693 174.270 176.000 -0.062 0.000 1.007 16 Q CA -1.204 54.572 55.803 -0.045 0.000 0.801 16 Q CB 1.550 30.251 28.738 -0.063 0.000 1.455 16 Q HN 0.578 nan 8.270 nan 0.000 0.398 17 I N 2.342 122.848 120.570 -0.108 0.000 2.342 17 I HA 0.277 4.447 4.170 0.000 0.000 0.291 17 I C -0.825 175.190 176.117 -0.169 0.000 1.010 17 I CA -0.468 60.773 61.300 -0.099 0.000 1.308 17 I CB 0.238 38.183 38.000 -0.091 0.000 1.400 17 I HN 0.643 nan 8.210 nan 0.000 0.488 18 Y N 3.871 124.108 120.300 -0.105 0.000 2.328 18 Y HA 0.216 4.766 4.550 0.000 0.000 0.337 18 Y C 0.815 176.638 175.900 -0.128 0.000 1.008 18 Y CA -0.298 57.752 58.100 -0.083 0.000 1.129 18 Y CB 1.456 39.876 38.460 -0.068 0.000 1.185 18 Y HN 0.412 nan 8.280 nan 0.000 0.476 19 T N 5.752 120.312 114.554 0.009 0.000 2.739 19 T HA 0.200 4.550 4.350 0.000 0.000 0.298 19 T C 1.195 175.865 174.700 -0.049 0.000 0.929 19 T CA -0.237 61.842 62.100 -0.035 0.000 1.014 19 T CB 0.293 69.136 68.868 -0.040 0.000 0.914 19 T HN 0.476 nan 8.240 nan 0.000 0.509 20 I N 2.530 123.021 120.570 -0.131 0.000 2.385 20 I HA 0.058 4.229 4.170 0.000 0.000 0.244 20 I C 1.515 177.534 176.117 -0.164 0.000 1.089 20 I CA 0.550 61.693 61.300 -0.262 0.000 1.410 20 I CB -1.173 36.509 38.000 -0.530 0.000 1.117 20 I HN 0.652 nan 8.210 nan 0.000 0.429 21 N N 2.344 120.980 118.700 -0.107 0.000 2.714 21 N HA -0.230 4.510 4.740 0.000 0.000 0.252 21 N C -0.732 174.764 175.510 -0.023 0.000 1.014 21 N CA 0.868 53.888 53.050 -0.049 0.000 0.735 21 N CB -0.805 37.663 38.487 -0.032 0.000 0.924 21 N HN 0.543 nan 8.380 nan 0.000 0.540 22 D N -1.120 119.272 120.400 -0.012 0.000 2.648 22 D HA 0.278 4.918 4.640 0.000 0.000 0.244 22 D C -0.921 175.490 176.300 0.185 0.000 1.244 22 D CA -0.575 53.470 54.000 0.075 0.000 0.772 22 D CB 0.834 41.692 40.800 0.098 0.000 1.379 22 D HN 0.359 nan 8.370 nan 0.000 0.428 23 K N 1.082 121.601 120.400 0.198 0.000 2.138 23 K HA 0.475 4.795 4.320 0.000 0.000 0.251 23 K C 0.207 177.019 176.600 0.353 0.000 1.015 23 K CA -0.592 55.827 56.287 0.219 0.000 0.917 23 K CB 0.771 33.325 32.500 0.090 0.000 1.021 23 K HN 0.367 nan 8.250 nan 0.000 0.485 24 I N 2.664 123.383 120.570 0.248 0.000 2.618 24 I HA -0.125 4.045 4.170 0.000 0.000 0.284 24 I C 1.241 177.423 176.117 0.108 0.000 1.146 24 I CA -0.238 61.072 61.300 0.015 0.000 1.425 24 I CB 0.541 38.604 38.000 0.106 0.000 1.383 24 I HN 0.670 nan 8.210 nan 0.000 0.562 25 L N 6.235 127.443 121.223 -0.025 0.000 2.102 25 L HA 0.081 4.421 4.340 0.000 0.000 0.202 25 L C 0.948 177.895 176.870 0.129 0.000 1.076 25 L CA 1.302 56.189 54.840 0.079 0.000 0.761 25 L CB -0.012 42.071 42.059 0.039 0.000 0.921 25 L HN 0.748 nan 8.230 nan 0.000 0.444 26 S N -1.926 113.756 115.700 -0.030 0.000 2.549 26 S HA 0.468 4.938 4.470 0.000 0.000 0.280 26 S C -1.218 173.228 174.600 -0.257 0.000 1.109 26 S CA -0.597 57.528 58.200 -0.125 0.000 0.905 26 S CB 1.326 64.462 63.200 -0.107 0.000 1.081 26 S HN 0.201 nan 8.310 nan 0.000 0.477 27 Y N 1.415 121.348 120.300 -0.612 0.000 2.350 27 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 27 Y C -0.946 174.753 175.900 -0.334 0.000 0.961 27 Y CA -0.164 57.620 58.100 -0.527 0.000 1.100 27 Y CB 2.079 40.035 38.460 -0.839 0.000 1.179 27 Y HN 0.856 nan 8.280 nan 0.000 0.454 28 T N 6.451 120.539 114.554 -0.777 0.000 2.848 28 T HA 0.321 4.671 4.350 0.000 0.000 0.285 28 T C -1.517 172.768 174.700 -0.691 0.000 0.995 28 T CA -0.816 60.950 62.100 -0.557 0.000 0.970 28 T CB 1.473 70.158 68.868 -0.306 0.000 0.976 28 T HN 0.692 nan 8.240 nan 0.000 0.441 29 E N 1.686 121.610 120.200 -0.460 0.000 2.256 29 E HA 0.562 4.913 4.350 0.000 0.000 0.268 29 E C -1.392 175.123 176.600 -0.142 0.000 0.877 29 E CA -0.578 55.639 56.400 -0.305 0.000 0.757 29 E CB 1.639 31.236 29.700 -0.172 0.000 1.183 29 E HN 0.537 nan 8.360 nan 0.000 0.418 30 S N 4.017 119.654 115.700 -0.105 0.000 2.521 30 S HA 0.396 4.866 4.470 0.000 0.000 0.295 30 S C 0.161 174.737 174.600 -0.040 0.000 1.098 30 S CA -0.650 57.510 58.200 -0.066 0.000 0.999 30 S CB 0.914 64.074 63.200 -0.066 0.000 1.034 30 S HN 0.657 nan 8.310 nan 0.000 0.483 31 M N 3.472 123.056 119.600 -0.026 0.000 2.405 31 M HA 0.587 5.067 4.480 0.000 0.000 0.292 31 M C 0.406 176.697 176.300 -0.016 0.000 1.111 31 M CA -0.575 54.716 55.300 -0.016 0.000 0.979 31 M CB 0.280 32.876 32.600 -0.008 0.000 1.426 31 M HN 0.479 nan 8.290 nan 0.000 0.509 32 A N 1.708 124.516 122.820 -0.020 0.000 2.477 32 A HA 0.578 4.898 4.320 0.000 0.000 0.246 32 A C 0.855 178.430 177.584 -0.015 0.000 1.078 32 A CA 0.042 52.069 52.037 -0.018 0.000 0.770 32 A CB -0.235 18.752 19.000 -0.021 0.000 1.011 32 A HN 0.614 nan 8.150 nan 0.000 0.494 33 G N 1.397 110.190 108.800 -0.012 0.000 2.272 33 G HA2 0.373 4.333 3.960 0.000 0.000 0.247 33 G HA3 0.373 4.333 3.960 0.000 0.000 0.247 33 G C 0.577 175.471 174.900 -0.010 0.000 1.272 33 G CA 0.220 45.314 45.100 -0.009 0.000 0.921 33 G HN 0.940 nan 8.290 nan 0.000 0.495 34 K N 0.653 121.048 120.400 -0.008 0.000 3.553 34 K HA -0.144 4.176 4.320 0.000 0.000 0.303 34 K C 0.795 177.389 176.600 -0.009 0.000 1.327 34 K CA 1.181 57.464 56.287 -0.007 0.000 0.983 34 K CB -0.889 31.607 32.500 -0.007 0.000 1.275 34 K HN 0.598 nan 8.250 nan 0.000 0.453 35 R N 1.156 121.648 120.500 -0.013 0.000 2.776 35 R HA 0.138 4.478 4.340 0.000 0.000 0.391 35 R C -0.705 175.581 176.300 -0.023 0.000 1.116 35 R CA -0.231 55.858 56.100 -0.019 0.000 1.056 35 R CB 0.437 30.722 30.300 -0.024 0.000 1.369 35 R HN 0.150 nan 8.270 nan 0.000 0.590 36 E N 2.435 122.625 120.200 -0.017 0.000 1.814 36 E HA 0.164 4.514 4.350 0.000 0.000 0.264 36 E C 0.606 177.192 176.600 -0.023 0.000 1.179 36 E CA 0.178 56.566 56.400 -0.020 0.000 0.972 36 E CB 0.232 29.924 29.700 -0.013 0.000 1.077 36 E HN 0.292 nan 8.360 nan 0.000 0.417 37 M N -1.246 118.332 119.600 -0.037 0.000 2.813 37 M HA 0.671 5.151 4.480 0.000 0.000 0.270 37 M C -1.402 174.848 176.300 -0.084 0.000 1.267 37 M CA -1.225 54.050 55.300 -0.042 0.000 0.822 37 M CB 1.577 34.158 32.600 -0.032 0.000 1.671 37 M HN -0.040 nan 8.290 nan 0.000 0.468 38 V N 1.623 121.483 119.914 -0.089 0.000 2.735 38 V HA 0.663 4.783 4.120 0.000 0.000 0.310 38 V C -0.904 175.099 176.094 -0.151 0.000 1.061 38 V CA -0.531 61.659 62.300 -0.184 0.000 0.913 38 V CB 2.252 33.992 31.823 -0.138 0.000 1.005 38 V HN 0.739 nan 8.190 nan 0.000 0.428 39 I N 5.501 125.931 120.570 -0.235 0.000 2.498 39 I HA 0.601 4.771 4.170 0.000 0.000 0.290 39 I C -0.550 175.449 176.117 -0.197 0.000 1.032 39 I CA -0.571 60.636 61.300 -0.156 0.000 1.073 39 I CB 1.916 39.828 38.000 -0.146 0.000 1.251 39 I HN 0.585 nan 8.210 nan 0.000 0.426 40 I N 2.247 122.756 120.570 -0.102 0.000 2.646 40 I HA 0.839 5.010 4.170 0.000 0.000 0.299 40 I C -0.281 175.718 176.117 -0.196 0.000 1.036 40 I CA -0.349 60.858 61.300 -0.155 0.000 1.074 40 I CB 2.331 40.266 38.000 -0.109 0.000 1.258 40 I HN 0.594 nan 8.210 nan 0.000 0.430 41 T N 0.731 115.092 114.554 -0.322 0.000 2.901 41 T HA 0.733 5.083 4.350 0.000 0.000 0.293 41 T C -0.960 173.438 174.700 -0.504 0.000 1.084 41 T CA -0.555 61.376 62.100 -0.282 0.000 1.008 41 T CB 1.739 70.519 68.868 -0.146 0.000 1.170 41 T HN 0.464 nan 8.240 nan 0.000 0.509 42 F N 0.538 120.522 119.950 0.056 0.000 2.579 42 F HA 0.505 5.032 4.527 0.000 0.000 0.324 42 F C 1.611 177.439 175.800 0.047 0.000 1.058 42 F CA -1.433 56.614 58.000 0.078 0.000 0.944 42 F CB 2.279 41.346 39.000 0.112 0.000 1.245 42 F HN 0.817 nan 8.300 nan 0.000 0.477 43 K N -1.068 119.477 120.400 0.241 0.000 2.360 43 K HA -0.119 4.201 4.320 0.000 0.000 0.201 43 K C 1.483 178.158 176.600 0.126 0.000 1.046 43 K CA 1.646 58.018 56.287 0.141 0.000 0.945 43 K CB -0.365 32.205 32.500 0.117 0.000 0.750 43 K HN 0.602 nan 8.250 nan 0.000 0.464 44 S N 0.103 115.902 115.700 0.164 0.000 2.442 44 S HA -0.013 4.457 4.470 0.000 0.000 0.236 44 S C 1.714 176.367 174.600 0.087 0.000 1.007 44 S CA 0.785 59.056 58.200 0.118 0.000 0.965 44 S CB -0.574 62.702 63.200 0.126 0.000 0.773 44 S HN 0.716 nan 8.310 nan 0.000 0.504 45 G N 0.211 109.063 108.800 0.086 0.000 2.195 45 G HA2 -0.181 3.780 3.960 0.000 0.000 0.224 45 G HA3 -0.181 3.780 3.960 0.000 0.000 0.224 45 G C -0.206 174.682 174.900 -0.019 0.000 0.990 45 G CA 0.022 45.140 45.100 0.029 0.000 0.639 45 G HN 0.520 nan 8.290 nan 0.000 0.514 46 E N 1.165 121.366 120.200 0.001 0.000 2.354 46 E HA 0.506 4.856 4.350 0.000 0.000 0.269 46 E C -0.131 176.287 176.600 -0.303 0.000 1.036 46 E CA 0.451 56.725 56.400 -0.211 0.000 0.876 46 E CB 1.142 30.704 29.700 -0.229 0.000 1.009 46 E HN 0.222 nan 8.360 nan 0.000 0.416 47 T N 2.729 116.904 114.554 -0.631 0.000 2.861 47 T HA 0.612 4.962 4.350 0.000 0.000 0.287 47 T C -0.723 173.478 174.700 -0.831 0.000 1.003 47 T CA -0.529 61.268 62.100 -0.505 0.000 0.977 47 T CB 0.403 69.105 68.868 -0.277 0.000 0.996 47 T HN 0.189 nan 8.240 nan 0.000 0.448 48 F N 1.448 121.384 119.950 -0.023 0.000 2.599 48 F HA 0.577 5.104 4.527 0.000 0.000 0.311 48 F C 0.051 175.843 175.800 -0.013 0.000 1.076 48 F CA -1.134 56.861 58.000 -0.008 0.000 0.937 48 F CB 2.040 41.059 39.000 0.031 0.000 1.282 48 F HN 0.493 nan 8.300 nan 0.000 0.460 49 Q N 0.185 120.109 119.800 0.207 0.000 2.387 49 Q HA 0.815 5.155 4.340 0.000 0.000 0.273 49 Q C -1.867 174.214 176.000 0.135 0.000 1.089 49 Q CA -1.144 54.728 55.803 0.114 0.000 0.824 49 Q CB 2.453 31.233 28.738 0.070 0.000 1.367 49 Q HN 0.431 nan 8.270 nan 0.000 0.443 50 V N 2.273 122.238 119.914 0.084 0.000 2.385 50 V HA 0.157 4.277 4.120 0.000 0.000 0.269 50 V C 0.047 176.185 176.094 0.073 0.000 1.043 50 V CA -0.441 61.913 62.300 0.090 0.000 0.906 50 V CB 0.764 32.621 31.823 0.057 0.000 0.995 50 V HN 0.780 nan 8.190 nan 0.000 0.467 51 E N 2.647 122.916 120.200 0.114 0.000 2.418 51 E HA 0.165 4.515 4.350 0.000 0.000 0.261 51 E C -0.343 176.298 176.600 0.069 0.000 1.070 51 E CA -0.413 56.050 56.400 0.105 0.000 0.931 51 E CB 0.971 30.769 29.700 0.165 0.000 0.954 51 E HN 0.483 nan 8.360 nan 0.000 0.439 52 V N 4.178 124.127 119.914 0.058 0.000 2.599 52 V HA -0.000 4.120 4.120 0.000 0.000 0.300 52 V C -1.998 174.145 176.094 0.082 0.000 1.034 52 V CA -1.065 61.258 62.300 0.037 0.000 1.115 52 V CB 0.076 31.915 31.823 0.026 0.000 0.934 52 V HN 0.607 nan 8.190 nan 0.000 0.485 53 P HA 0.330 nan 4.420 nan 0.000 0.264 53 P C 0.248 177.644 177.300 0.161 0.000 1.193 53 P CA 0.598 63.711 63.100 0.022 0.000 0.763 53 P CB 0.653 32.321 31.700 -0.054 0.000 0.810 54 G N 0.401 109.412 108.800 0.350 0.000 2.782 54 G HA2 0.351 4.311 3.960 0.000 0.000 0.304 54 G HA3 0.351 4.311 3.960 0.000 0.000 0.304 54 G C 0.605 175.542 174.900 0.061 0.000 1.315 54 G CA -0.209 44.964 45.100 0.122 0.000 0.791 54 G HN 0.315 nan 8.290 nan 0.000 0.519 55 S N -0.346 115.340 115.700 -0.024 0.000 2.515 55 S HA -0.115 4.355 4.470 0.000 0.000 0.231 55 S C 1.796 176.329 174.600 -0.111 0.000 0.987 55 S CA 1.505 59.678 58.200 -0.045 0.000 0.936 55 S CB -0.040 63.137 63.200 -0.039 0.000 0.766 55 S HN 0.695 nan 8.310 nan 0.000 0.528 56 Q N 1.170 120.826 119.800 -0.240 0.000 2.482 56 Q HA 0.011 4.351 4.340 0.000 0.000 0.209 56 Q C -0.543 175.179 176.000 -0.464 0.000 0.961 56 Q CA 0.737 56.311 55.803 -0.381 0.000 0.945 56 Q CB -0.657 27.772 28.738 -0.515 0.000 1.012 56 Q HN 0.764 nan 8.270 nan 0.000 0.515 57 H N 1.019 120.037 119.070 -0.086 0.000 2.457 57 H HA 0.494 5.051 4.556 0.000 0.000 0.335 57 H C 0.164 175.478 175.328 -0.024 0.000 1.115 57 H CA -0.920 55.093 56.048 -0.058 0.000 1.219 57 H CB 1.530 31.264 29.762 -0.046 0.000 1.471 57 H HN 0.220 nan 8.280 nan 0.000 0.491 58 I N -1.113 119.529 120.570 0.120 0.000 2.834 58 I HA 0.238 4.408 4.170 0.000 0.000 0.305 58 I C 0.383 176.544 176.117 0.073 0.000 1.008 58 I CA -0.744 60.602 61.300 0.078 0.000 1.273 58 I CB 1.069 39.110 38.000 0.068 0.000 1.432 58 I HN 0.459 nan 8.210 nan 0.000 0.557 59 D N 1.666 122.096 120.400 0.050 0.000 2.133 59 D HA -0.189 4.451 4.640 0.000 0.000 0.195 59 D C 2.318 178.639 176.300 0.035 0.000 0.997 59 D CA 2.160 56.182 54.000 0.037 0.000 0.840 59 D CB -0.187 40.630 40.800 0.028 0.000 0.947 59 D HN 0.793 nan 8.370 nan 0.000 0.452 60 S N 0.019 115.745 115.700 0.044 0.000 2.442 60 S HA -0.170 4.300 4.470 0.000 0.000 0.236 60 S C 1.746 176.373 174.600 0.044 0.000 1.007 60 S CA 0.740 58.966 58.200 0.043 0.000 0.965 60 S CB -0.336 62.895 63.200 0.052 0.000 0.773 60 S HN 0.326 nan 8.310 nan 0.000 0.504 61 Q N 0.404 120.236 119.800 0.053 0.000 2.389 61 Q HA 0.095 4.435 4.340 0.000 0.000 0.204 61 Q C 1.665 177.653 176.000 -0.020 0.000 0.944 61 Q CA 0.377 56.204 55.803 0.040 0.000 0.908 61 Q CB 0.039 28.829 28.738 0.086 0.000 1.002 61 Q HN 0.386 nan 8.270 nan 0.000 0.493 62 K N 1.327 121.717 120.400 -0.017 0.000 2.009 62 K HA -0.138 4.182 4.320 0.000 0.000 0.210 62 K C 1.755 178.336 176.600 -0.032 0.000 1.049 62 K CA 1.351 57.613 56.287 -0.041 0.000 0.929 62 K CB -0.229 32.260 32.500 -0.019 0.000 0.714 62 K HN 0.165 nan 8.250 nan 0.000 0.440 63 K N 0.540 120.934 120.400 -0.010 0.000 2.148 63 K HA -0.017 4.303 4.320 0.000 0.000 0.204 63 K C 2.185 178.783 176.600 -0.003 0.000 1.050 63 K CA 1.058 57.343 56.287 -0.004 0.000 0.942 63 K CB -0.124 32.379 32.500 0.005 0.000 0.724 63 K HN 0.140 nan 8.250 nan 0.000 0.446 64 A N 1.390 124.210 122.820 0.000 0.000 1.930 64 A HA -0.115 4.205 4.320 0.000 0.000 0.217 64 A C 2.072 179.655 177.584 -0.002 0.000 1.175 64 A CA 1.110 53.152 52.037 0.008 0.000 0.627 64 A CB -0.475 18.540 19.000 0.025 0.000 0.815 64 A HN 0.151 nan 8.150 nan 0.000 0.443 65 I N -0.273 120.277 120.570 -0.033 0.000 2.179 65 I HA -0.218 3.953 4.170 0.000 0.000 0.242 65 I C 2.414 178.517 176.117 -0.023 0.000 1.088 65 I CA 1.248 62.515 61.300 -0.054 0.000 1.357 65 I CB -0.299 37.607 38.000 -0.156 0.000 1.051 65 I HN 0.250 nan 8.210 nan 0.000 0.409 66 E N 0.567 120.755 120.200 -0.021 0.000 2.077 66 E HA -0.240 4.110 4.350 0.000 0.000 0.193 66 E C 2.137 178.744 176.600 0.012 0.000 0.989 66 E CA 1.005 57.404 56.400 -0.003 0.000 0.800 66 E CB -0.454 29.243 29.700 -0.004 0.000 0.746 66 E HN 0.435 nan 8.360 nan 0.000 0.452 67 R N 0.261 120.767 120.500 0.010 0.000 2.091 67 R HA -0.155 4.186 4.340 0.000 0.000 0.238 67 R C 2.322 178.637 176.300 0.025 0.000 1.136 67 R CA 1.806 57.916 56.100 0.016 0.000 0.959 67 R CB -0.224 30.084 30.300 0.014 0.000 0.856 67 R HN 0.084 nan 8.270 nan 0.000 0.437 68 M N 1.254 120.870 119.600 0.026 0.000 2.117 68 M HA -0.132 4.348 4.480 0.000 0.000 0.262 68 M C 1.656 177.991 176.300 0.057 0.000 1.065 68 M CA 1.854 57.176 55.300 0.037 0.000 1.114 68 M CB -0.030 32.592 32.600 0.037 0.000 1.361 68 M HN 0.035 nan 8.290 nan 0.000 0.408 69 K N -0.200 120.235 120.400 0.059 0.000 2.097 69 K HA -0.154 4.166 4.320 0.000 0.000 0.206 69 K C 1.633 178.295 176.600 0.104 0.000 1.049 69 K CA 1.506 57.850 56.287 0.095 0.000 0.933 69 K CB -0.378 32.167 32.500 0.076 0.000 0.717 69 K HN 0.371 nan 8.250 nan 0.000 0.442 70 D N 0.225 120.661 120.400 0.061 0.000 2.104 70 D HA -0.130 4.510 4.640 0.000 0.000 0.194 70 D C 1.877 178.197 176.300 0.034 0.000 0.994 70 D CA 1.392 55.416 54.000 0.040 0.000 0.830 70 D CB -0.461 40.354 40.800 0.024 0.000 0.959 70 D HN 0.114 nan 8.370 nan 0.000 0.452 71 T N 0.980 115.558 114.554 0.040 0.000 2.746 71 T HA -0.053 4.297 4.350 0.000 0.000 0.267 71 T C 2.189 176.922 174.700 0.055 0.000 1.039 71 T CA 0.538 62.661 62.100 0.037 0.000 1.142 71 T CB -0.245 68.644 68.868 0.034 0.000 0.866 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.472 121.750 121.223 0.091 0.000 2.083 72 L HA -0.063 4.277 4.340 0.000 0.000 0.209 72 L C 2.838 179.765 176.870 0.095 0.000 1.083 72 L CA 1.303 56.227 54.840 0.139 0.000 0.752 72 L CB -0.508 41.674 42.059 0.205 0.000 0.899 72 L HN 0.176 nan 8.230 nan 0.000 0.433 73 R N 0.517 121.013 120.500 -0.007 0.000 2.070 73 R HA -0.207 4.133 4.340 0.000 0.000 0.233 73 R C 2.331 178.536 176.300 -0.159 0.000 1.137 73 R CA 1.764 57.654 56.100 -0.349 0.000 0.945 73 R CB -0.299 29.803 30.300 -0.330 0.000 0.845 73 R HN 0.180 nan 8.270 nan 0.000 0.430 74 I N 0.980 121.509 120.570 -0.068 0.000 2.394 74 I HA -0.187 3.984 4.170 0.000 0.000 0.251 74 I C 1.641 177.743 176.117 -0.024 0.000 1.136 74 I CA 1.709 62.983 61.300 -0.043 0.000 1.425 74 I CB -0.242 37.742 38.000 -0.026 0.000 1.079 74 I HN 0.198 nan 8.210 nan 0.000 0.425 75 T N -0.381 114.179 114.554 0.010 0.000 2.746 75 T HA -0.235 4.115 4.350 0.000 0.000 0.267 75 T C 1.718 176.433 174.700 0.025 0.000 1.039 75 T CA 1.913 64.031 62.100 0.030 0.000 1.142 75 T CB -0.576 68.334 68.868 0.071 0.000 0.866 75 T HN 0.496 nan 8.240 nan 0.000 0.444 76 Y N 1.869 122.132 120.300 -0.061 0.000 2.114 76 Y HA -0.085 4.465 4.550 0.000 0.000 0.284 76 Y C 1.985 177.838 175.900 -0.079 0.000 1.143 76 Y CA 1.212 59.270 58.100 -0.071 0.000 1.135 76 Y CB -0.575 37.810 38.460 -0.125 0.000 0.980 76 Y HN 0.110 nan 8.280 nan 0.000 0.499 77 L N -0.298 120.818 121.223 -0.178 0.000 2.131 77 L HA -0.178 4.162 4.340 0.000 0.000 0.210 77 L C 2.239 178.985 176.870 -0.206 0.000 1.092 77 L CA 1.868 56.578 54.840 -0.216 0.000 0.759 77 L CB -0.863 41.148 42.059 -0.081 0.000 0.903 77 L HN 0.418 nan 8.230 nan 0.000 0.435 78 T N -4.564 109.902 114.554 -0.146 0.000 3.107 78 T HA 0.069 4.419 4.350 0.000 0.000 0.249 78 T C 0.644 175.277 174.700 -0.112 0.000 1.096 78 T CA -0.153 61.885 62.100 -0.104 0.000 1.012 78 T CB -0.018 68.814 68.868 -0.060 0.000 0.977 78 T HN 0.371 nan 8.240 nan 0.000 0.527 79 E N 0.756 120.856 120.200 -0.167 0.000 2.586 79 E HA -0.146 4.204 4.350 0.000 0.000 0.259 79 E C -0.739 175.833 176.600 -0.047 0.000 1.107 79 E CA 0.416 56.739 56.400 -0.130 0.000 0.754 79 E CB -2.296 27.332 29.700 -0.120 0.000 1.335 79 E HN 0.513 nan 8.360 nan 0.000 0.411 80 T N 1.130 115.668 114.554 -0.026 0.000 2.870 80 T HA 0.106 4.456 4.350 0.000 0.000 0.300 80 T C 0.420 175.144 174.700 0.040 0.000 0.989 80 T CA -0.155 61.948 62.100 0.005 0.000 1.139 80 T CB 1.010 69.882 68.868 0.007 0.000 0.920 80 T HN 0.113 nan 8.240 nan 0.000 0.537 81 K N 3.897 124.319 120.400 0.036 0.000 2.379 81 K HA 0.221 4.542 4.320 0.000 0.000 0.284 81 K C -0.215 176.415 176.600 0.050 0.000 1.044 81 K CA -0.255 56.062 56.287 0.051 0.000 0.974 81 K CB 0.244 32.761 32.500 0.027 0.000 0.962 81 K HN 0.539 nan 8.250 nan 0.000 0.474 82 I N 3.984 124.599 120.570 0.075 0.000 2.428 82 I HA -0.038 4.133 4.170 0.000 0.000 0.289 82 I C 1.040 177.141 176.117 -0.027 0.000 1.019 82 I CA -0.209 61.114 61.300 0.038 0.000 1.351 82 I CB 1.338 39.391 38.000 0.089 0.000 1.412 82 I HN 0.811 nan 8.210 nan 0.000 0.513 83 D N 5.304 125.683 120.400 -0.035 0.000 2.278 83 D HA 0.066 4.706 4.640 0.000 0.000 0.228 83 D C 0.179 176.433 176.300 -0.076 0.000 1.020 83 D CA 1.447 55.419 54.000 -0.048 0.000 0.922 83 D CB 0.478 41.258 40.800 -0.033 0.000 1.051 83 D HN 0.386 nan 8.370 nan 0.000 0.452 84 K N -0.536 119.818 120.400 -0.077 0.000 2.395 84 K HA 0.604 4.924 4.320 0.000 0.000 0.247 84 K C -1.043 175.482 176.600 -0.125 0.000 0.973 84 K CA -0.724 55.506 56.287 -0.095 0.000 0.828 84 K CB 2.660 35.116 32.500 -0.074 0.000 1.272 84 K HN 0.025 nan 8.250 nan 0.000 0.439 85 L N 1.283 122.409 121.223 -0.162 0.000 2.362 85 L HA 0.437 4.777 4.340 0.000 0.000 0.275 85 L C -0.806 175.959 176.870 -0.175 0.000 0.998 85 L CA -1.025 53.681 54.840 -0.224 0.000 0.820 85 L CB 1.919 43.707 42.059 -0.452 0.000 1.270 85 L HN 0.687 nan 8.230 nan 0.000 0.415 86 c N 5.285 123.768 118.600 -0.195 0.000 2.325 86 c HA 0.717 5.287 4.570 0.000 0.000 0.347 86 c C 0.170 174.081 174.090 -0.298 0.000 1.263 86 c CA -0.455 55.742 56.329 -0.220 0.000 1.806 86 c CB -0.095 42.263 42.510 -0.253 0.000 2.405 86 c HN 0.596 nan 8.230 nan 0.000 0.537 87 V N 4.992 124.782 119.914 -0.207 0.000 2.823 87 V HA 0.673 4.793 4.120 0.000 0.000 0.312 87 V C -0.706 175.315 176.094 -0.121 0.000 1.072 87 V CA -0.899 61.322 62.300 -0.132 0.000 0.937 87 V CB 1.608 33.490 31.823 0.098 0.000 1.013 87 V HN 0.916 nan 8.190 nan 0.000 0.430 88 W N 3.874 125.218 121.300 0.073 0.000 2.345 88 W HA 0.294 4.954 4.660 0.000 0.000 0.308 88 W C 0.641 177.228 176.519 0.113 0.000 1.273 88 W CA -0.030 57.359 57.345 0.073 0.000 1.243 88 W CB 1.033 30.517 29.460 0.040 0.000 1.260 88 W HN 1.028 nan 8.180 nan 0.000 0.509 89 N N 1.183 120.068 118.700 0.309 0.000 2.322 89 N HA -0.155 4.585 4.740 0.000 0.000 0.194 89 N C 0.422 176.044 175.510 0.187 0.000 1.126 89 N CA 0.155 53.350 53.050 0.243 0.000 0.845 89 N CB -0.444 38.169 38.487 0.210 0.000 0.976 89 N HN 0.251 nan 8.380 nan 0.000 0.475 90 N N 0.313 119.128 118.700 0.191 0.000 2.322 90 N HA 0.038 4.778 4.740 0.000 0.000 0.216 90 N C -0.613 174.947 175.510 0.084 0.000 1.144 90 N CA 0.017 53.137 53.050 0.116 0.000 0.830 90 N CB 0.243 38.785 38.487 0.091 0.000 1.034 90 N HN 0.005 nan 8.380 nan 0.000 0.484 91 K N -0.213 120.254 120.400 0.112 0.000 2.477 91 K HA 0.442 4.762 4.320 0.000 0.000 0.255 91 K C -0.981 175.667 176.600 0.079 0.000 0.952 91 K CA -0.397 55.938 56.287 0.081 0.000 0.826 91 K CB 2.007 34.562 32.500 0.092 0.000 1.331 91 K HN -0.054 nan 8.250 nan 0.000 0.437 92 T N 2.896 117.477 114.554 0.045 0.000 2.809 92 T HA 0.415 4.766 4.350 0.000 0.000 0.284 92 T C -2.351 172.354 174.700 0.008 0.000 0.992 92 T CA -1.357 60.756 62.100 0.022 0.000 0.957 92 T CB 1.487 70.359 68.868 0.008 0.000 0.942 92 T HN 0.255 nan 8.240 nan 0.000 0.439 93 P HA 0.154 nan 4.420 nan 0.000 0.271 93 P C 0.136 177.472 177.300 0.059 0.000 1.233 93 P CA -0.502 62.584 63.100 -0.024 0.000 0.789 93 P CB 0.373 32.034 31.700 -0.066 0.000 0.951 94 N N -0.347 118.402 118.700 0.082 0.000 2.353 94 N HA 0.071 4.811 4.740 0.000 0.000 0.248 94 N C -0.012 175.694 175.510 0.327 0.000 1.240 94 N CA 0.325 53.523 53.050 0.246 0.000 0.862 94 N CB 0.183 38.881 38.487 0.351 0.000 1.086 94 N HN 0.312 nan 8.380 nan 0.000 0.453 95 S N 2.504 118.407 115.700 0.338 0.000 2.442 95 S HA 0.343 4.813 4.470 0.000 0.000 0.297 95 S C -0.138 174.674 174.600 0.352 0.000 1.131 95 S CA -0.868 57.547 58.200 0.358 0.000 1.092 95 S CB 0.348 63.781 63.200 0.390 0.000 0.998 95 S HN 0.333 nan 8.310 nan 0.000 0.478 96 I N 4.902 125.609 120.570 0.229 0.000 2.517 96 I HA 0.174 4.345 4.170 0.000 0.000 0.285 96 I C 1.224 177.354 176.117 0.021 0.000 1.106 96 I CA -0.173 61.158 61.300 0.051 0.000 1.402 96 I CB 0.992 39.007 38.000 0.025 0.000 1.399 96 I HN 0.877 nan 8.210 nan 0.000 0.535 97 A N 5.533 128.142 122.820 -0.351 0.000 1.973 97 A HA 0.685 5.005 4.320 0.000 0.000 0.210 97 A C 0.862 178.257 177.584 -0.315 0.000 1.200 97 A CA 0.783 52.445 52.037 -0.624 0.000 0.707 97 A CB 0.254 18.356 19.000 -1.498 0.000 0.862 97 A HN 0.752 nan 8.150 nan 0.000 0.461 98 A N -1.147 121.518 122.820 -0.259 0.000 2.612 98 A HA 0.684 5.004 4.320 0.000 0.000 0.293 98 A C -1.303 176.203 177.584 -0.130 0.000 1.075 98 A CA -0.255 51.686 52.037 -0.160 0.000 0.680 98 A CB 0.713 19.617 19.000 -0.159 0.000 1.279 98 A HN 0.652 nan 8.150 nan 0.000 0.411 99 I N 0.911 121.433 120.570 -0.081 0.000 2.769 99 I HA 0.719 4.889 4.170 0.000 0.000 0.298 99 I C -0.384 175.707 176.117 -0.045 0.000 1.128 99 I CA -0.298 60.964 61.300 -0.063 0.000 1.031 99 I CB 2.299 40.283 38.000 -0.027 0.000 1.235 99 I HN 0.964 nan 8.210 nan 0.000 0.423 100 S N 6.719 122.393 115.700 -0.043 0.000 2.548 100 S HA 0.821 5.292 4.470 0.000 0.000 0.286 100 S C -0.957 173.631 174.600 -0.020 0.000 1.098 100 S CA -0.846 57.336 58.200 -0.030 0.000 0.930 100 S CB 2.079 65.258 63.200 -0.035 0.000 1.070 100 S HN 0.613 nan 8.310 nan 0.000 0.480 101 M N 2.231 121.825 119.600 -0.011 0.000 2.386 101 M HA 0.516 4.996 4.480 0.000 0.000 0.293 101 M C -1.007 175.289 176.300 -0.006 0.000 1.120 101 M CA -0.454 54.844 55.300 -0.004 0.000 0.909 101 M CB 2.783 35.387 32.600 0.006 0.000 1.661 101 M HN 0.916 nan 8.290 nan 0.000 0.452 102 K N 0.903 121.299 120.400 -0.006 0.000 2.385 102 K HA 0.753 5.073 4.320 0.000 0.000 0.248 102 K C -1.343 175.255 176.600 -0.004 0.000 0.955 102 K CA -0.937 55.346 56.287 -0.007 0.000 0.816 102 K CB 2.246 34.740 32.500 -0.010 0.000 1.250 102 K HN 0.539 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.697 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667